Characterizing Charge Transfer at Water Ice Interfaces

Simulations are carried out for the ice/vapor and ice/liquid interfaces using models for water which include intermolecular charge transfer, as well as polarizability. The models transfer a small amount of charge for each hydrogen bond formed, as indicated from electronic structure calculations, from the molecule that accepts the hydrogen bond to the molecule that donates the hydrogen bond. Depending on distance from the interface, molecules can, on average, have more of one type (donor or acceptor) than the other. The asymmetric local environment leads to net charge transfer at the interface, with layers of molecules with small net charges. Molecules at the ice side of the interface tend to be positively charged, while molecules at the vapor or liquid side tend to be negatively charged.